Compound information
- Natural Products
- ZC812262
- Molecular Formula
- C17H9NO3
- Molecular Weight
- 275.058243148 g/mol
- Structure
-
- IUPAC Name
- 1-(9-oxofluoren-4-yl)pyrrole-2,5-dione
- InChI
- InChI=1S/C17H9NO3/c19-14-8-9-15(20)18(14)13-7-3-6-12-16(13)10-4-1-2-5-11(10)17(12)21/h1-9H
- InChI Key
- FHDTYNLFJLFEKT-UHFFFAOYSA-N
- SMILES
- O=C1c2ccccc2-c2c1cccc2N1C(=O)C=CC1=O
- Source
- ZINC000001681547
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 4 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 54.45 Å2 | LogP | 2.01 |
| LogS | -5.495 | LogD | 2.598 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.111 | Pgp substrate | 0.019 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.372 | Caco-2 | -4.926 |
| MDCK | -4.3 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.887 | PPB | 94.823 |
| VD | 0.42 | Fu | 1.585 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.519 |
| CYP2A6 substrate | 0.242 | CYP2B6 substrate | 0.67 |
| CYP2C19 inhibitor | 0.411 | CYP2C19 substrate | 0.67 |
| CYP2C8 substrate | 0.536 | CYP2C9 inhibitor | 0.62 |
| CYP2C9 substrate | 0.026 | CYP2D6 inhibitor | 0.499 |
| CYP2D6 substrate | 0.147 | CYP2E1 substrate | 0.262 |
| CYP3A4 inhibitor | 0.302 | CYP3A4 substrate | 0.847 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.473 | CL | 0.515 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.893 |
| Mutagenicity | 0.991 | Rat Oral Acute Toxicity | 0.6 |
| FDAMDD | 0.603 | Skin Sensitization | 0.366 |
| Carcinogenicity | 0.988 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.909 | Respiratory Toxicity | 0.284 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.087 | IGC50 | 5.41 |
| LC50FM | 4.846 | LC50DM | 4.209 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.662 | NR-AR-LBD | 0.536 |
| NR-AhR | 0.904 | NR-Aromatase | 0.773 |
| NR-ER | 0.72 | NR-ER-LBD | 0.64 |
| NR-PPAR-gamma | 0.855 | SR-ARE | 0.928 |
| SR-ATAD5 | 0.619 | SR-HSE | 0.795 |
| SR-MMP | 0.961 | SR-p53 | 0.888 |
Similar covalent drugs
No similar covalent drugs found for this compound.